Structure of PDB 4zy5 Chain B Binding Site BS01

Receptor Information
>4zy5 Chain B (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIKQMNLQ
QPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTDV
VTETCMDEGQIAAVCRECLQALEFLHSNQVIHRNIKSDNILLGMDGSVKL
TDFGFCAQITPEQSKRSTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAI
EMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMD
VEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEATK
Ligand information
Ligand ID4T5
InChIInChI=1S/C17H25N7/c18-13-5-1-11(2-6-13)10-20-17-19-8-7-15(22-17)21-16-9-14(23-24-16)12-3-4-12/h7-9,11-13H,1-6,10,18H2,(H3,19,20,21,22,23,24)/t11-,13-
InChIKeyTUBDCTXNBUJRCI-AULYBMBSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[C@H]1CC[C@@H](CC1)CNc2nccc(Nc3[nH]nc(c3)C4CC4)n2
OpenEye OEToolkits 1.9.2c1cnc(nc1Nc2cc(n[nH]2)C3CC3)NCC4CCC(CC4)N
CACTVS 3.385N[CH]1CC[CH](CC1)CNc2nccc(Nc3[nH]nc(c3)C4CC4)n2
ACDLabs 12.01n2c(NCC1CCC(N)CC1)nccc2Nc3cc(nn3)C4CC4
FormulaC17 H25 N7
NameN~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
ChEMBLCHEMBL3580962
DrugBank
ZINC
PDB chain4zy5 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zy5 Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		I276 A297 E345 Y346 L347 D393 L396 T406
Binding residue
(residue number reindexed from 1)		I22 A43 E90 Y91 L92 D138 L141 T151
Annotation score1
Binding affinityMOAD: Ki=26nM
Enzymatic activity
Catalytic site (original residue number in PDB) N389 K391 D393 N394 D407 P416 T427
Catalytic site (residue number reindexed from 1) N134 K136 D138 N139 D152 P161 T172
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4zy5, PDBe:4zy5, PDBj:4zy5
PDBsum4zy5
PubMed26030457
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

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